24792619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 32 32 33 33 34 34 35 36 36 37 38 38 39 39 40 35 14 15 16 17 9 12 17 15 16 20 14 17 23 10 13 14 11 15 41 12 16 42 18 43 19 44 45 24 25 21 22 46 26 47 48 49 50 51 52 53 54 29 30 27 55 28 56 33 34 31 32 31 57 35 58 36 59 60 61 62 63 38 64 39 65 37 37 66 67 40 68 40 69 70 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 9 6 10 13 14 1 1 10 9 15 11 41 2 1 11 10 16 12 42 2 1 12 6 11 18 43 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 6.3188 1.4824 -1.0379 -3.2884 2.8116 0.964 -2.3697 2.5943 0.6053 -0.8937 -1.3538 -0.0904 0.9712 1.5883 -1.3978 -2.4775 2.221 -0.2055 0.9818 -3.1972 1.411 -0.3769 3.7872 0.1083 -0.6242 -4.4471 0.0035 -0.7291 4.399 4.3395 -0.4152 0.3396 -5.6056 -4.4501 5.5629 5.5035 6.1152 -6.7668 -5.6115 -6.7698 -1.4739 -1.7378 0.1743 0.2933 1.9718 1.7356 -2.6136 -3.4565 2.3994 1.4697 0.7024 -0.3617 -0.6101 -1.182 0.4013 -0.8738 -1.0564 3.9709 3.9097 -0.5032 0.5989 1.2037 -0.5133 -5.6187 -3.5555 5.938 7.0228 -7.6689 -5.6139 -7.6741 -1.8615 2.5936 1.4325 -1.4577 -1.5296 -0.1537 -0.1123 0.6032 1.2264 1.1629 -0.0646 -0.9638 2.0544 1.5752 0.8611 -0.6369 -0.4806 -2.3712 3.5644 -0.567 4.3011 4.0885 0.677 -2.6322 -3.4081 0.2531 -3.9301 -4.706 -0.4922 1.919 -4.967 -4.2096 -0.1202 1.3882 -0.4192 1.9921 0.8229 0.6416 2.1499 1.7767 2.0161 0.2478 -1.0176 1.8209 1.7656 3.8213 -0.5156 -1.6214 3.9652 5.3808 4.1297 5.1853 3.7856 3.8048 -1.835 -3.2164 -5.5131 -1.4701 2.8481 -5.9824 -5.2628 -3.617 -3.9659 -1.0032 1.69 2.9588 0.895 0.3507 3.0336 2.3697 -2.4914 -0.5869 -1.4281 1.3933 1.0936 1.3742 -0.2858 0.0682 1.1953 0.9848 1.8179 1.9806 2.4354 0.0846 -0.4095 0.9866 0.8755 1.4375 2.1695 -1.3862 3.4406 1.7023 -0.7167 0.1037 2.2714 -1.5253 -0.3962 1.7713 -1.1689 -1.0295 0.4376 -1.822 -0.8439 -2.336 -1.934 -1.7945 -2.2468 -0.9731 -2.4652 -1.7838 1.3262 2.7956 3.0449 3.2675 2.7888 1.4189 -2.3135 -1.2306 3.7719 3.2656 4.2582 1.6808 0.6788 2.3875 -0.5739 3.3114 2.4203 -0.9712 -0.6681 0.0603 -1.9737 -2.1418 -2.4634 -0.2109 -2.8738 -2.0319 -2.8406 -0.4429 -3.0966 -1.8845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A4E2B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.2207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17749111093339093063 10673678 19 17895473618636157437 10721379 63 17754732724255978791 10794284 68 10688179309628142161 10985338 8 17097748224048516156 11115154 58 17703795799558721977 11421498 54 18269549438821363921 11445158 3 17759849026754018441 11578080 2 17621892310431572569 11720765 8 17560793359719943176 1200032 147 16515968060133115156 12160290 23 17099998061663020235 12633046 712 17840050724803983332 12788726 201 18200325325160967752 12977781 61 17556568078726334010 13149001 5 18198621227697285226 13911987 19 18338248106113598238 13944108 23 17753879529098146229 14415360 78 18340214106261612049 14747281 78 17678467355095299079 15297060 5 18259706696929747549 15324884 4 18050005794216103625 15484559 13 18337941316573382079 15775530 1 17691395734615554656 16114785 44 17842031860527447144 18393751 57 11386373672605653124 19958102 18 18336281054711454318 20775438 99 17484212495151116199 21344244 181 18410581669165033558 21716022 299 17977379443376456223 23559900 14 16773219817027044605 244849 19 17912363426777034929 4015057 19 17773885375014292032 4058900 60 18187650146262546887 4173938 306 18341324574951872196 44802255 64 17823157746909358774 469060 322 16701760284331825036 50009960 94 12534469377971625541 5265222 85 18187652461165309709 57527358 35 16515686641238302170 9658208 31 18191575557213104041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 786.63 12.34 5.76 3.18 3.43 4.4 0.52 -5.75 -16.71 -0.93 3.89 -0.47 -1.47 2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1736.708 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 425.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 35 31 45 14 42 34 37 24 21 17 46 32 12 36 18 2 39 41 16 10 44 33 40 11 22 15 3 38 27 29 48 13 6 23 47 19 8 43 4 28 9 30 25 5 7 26 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.18 10 0.06 11 0.06 12 0.44 14 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 2 -0.57 20 0.44 23 0.12 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 -0.15 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.42 70 0.15 8 -0.24 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 21 22 hydrophobe 5 6 8 9 14 17 rings 5 6 9 10 11 12 rings 5 7 10 11 15 16 rings 6 18 24 25 27 28 31 rings 6 23 29 30 35 36 37 rings 6 26 33 34 38 39 40 rings 40 4 4 0 0 0 0 0 1 4